Exact exchange in ab initio molecular dynamics:: An efficient plane-wave based algorithm

被引:58
作者
Chawla, S [1 ]
Voth, GA
机构
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
关键词
D O I
10.1063/1.476307
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A plane-wave based algorithm is presented for the efficient evaluation of exact (Hartree-Fock) exchange. The theory and numerical results show that the method scales linearly with the number of plane waves. A new, in principle exact, procedure is also defined for the construction of the exchange potential within a Vanderbilt pseudopotential (PP) scheme. The present plane-wave+PP approach can be used in ab initio molecular dynamics (AIMD) algorithms employing exact exchange, thus significantly extending the range of AIMD methodology. (C) 1998 American Institute of Physics.
引用
收藏
页码:4697 / 4700
页数:4
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